1,2,4-trichloro-5-nitrobenzene

structural formula

• numbering system
• physical property data
• toxicological data
• ecological data
• molecular structure data
• computing chemical data
• more
  • properties and stability
  • storage method
  • synthesis method
  • purpose

numbering system

cas number:89-69-0

mdl number:mfcd00007072

einecs number:201-931-7

rtecs number:dc2275000

brn number:none

pubchem id:none

physical property data

1. properties: low melting point crystal

2. density (g/ml, 25/4℃): 1.79

3. relative vapor density (g/ml, air =1): undetermined

4. melting point (ºc): 49-57

5. boiling point (ºc, normal pressure): 288

6. boiling point (ºc, 5.2kpa): not determined

7. refractive index: not determined

8. flash point (ºc): 170

9. ratio optical rotation (º): not determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (kpa, 25ºc): not determined

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12. saturated vapor pressure (kpa, 60ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc ): undetermined

15. critical pressure (kpa): undetermined

16. log value of oil-water (octanol/water) partition coefficient: undetermined

17. explosion upper limit (%, v/v): undetermined

18. explosion lower limit (%, v/v): undetermined

19. solubility: soluble in water.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 47.48

2. molar volume (cm³/mol): 137.1

3. isotonic specific volume (90.2k ): 370.3

4. surface tension (dyne/cm): 53.2

5. polarizability (10-24cm3): 18.82

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 45.8

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 184

10. number of isotope atoms: 0

11. number of determined atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

stored sealed and protected from light.

synthesis method

prepared by nitration of 1,2,4-trichlorobenzene with mixed acid.

purpose

intermediate of fluobenzene salicylic acid.